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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2999 10 A1 2989  
2 A1 2960 19 A1 2941  
3 A1 2886 -25 A1 2911  
4 A1 1698 37 A1 1661  
5 A1 1514 44 A1 1470  
6 A1 1455 39 A1 1416  
7 A1 1434 68 A1 1366  
8 A1 1095 31 A1 1064  
9 A1 754 -47 A1 801  
10 A1 367 -16 A1 383  
11 A2 2919 -51 A2 2970  
12 A2 1491 32 A2 1459  
13 A2 1036 -40 A2 1076  
14 A2 706   A2   assignment questionable (listed as 981)
15 A2 160 -33 A2 193  
16 B1 2924 -21 B1 2945  
17 B1 1509 65 B1 1444  
18 B1 1127 48 B1 1079  
19 B1 988 98 B1 890  
20 B1 432 3 B1 429  
21 B1 192 -4 B1 196  
22 B2 3064 -22 B2 3086  
23 B2 2958 -22 B2 2980  
24 B2 2881 -12 B2 2893  
25 B2 1500 42 B2 1458  
26 B2 1421 40 B2 1381  
27 B2 1272 -10 B2 1282  
28 B2 996 -47 B2 1043  
29 B2 932 -42 B2 974  
30 B2 435 5 B2 430  
The calculated vibrational frequencies were scaled by 0.9056

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.